| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603341
Max Phase: Preclinical
Molecular Formula: C21H27N4O8PS
Molecular Weight: 526.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C21H27N4O8PS/c1-21(2,3)12-6-4-11(5-7-12)9-35-20-24-14-17(22-10-23-18(14)28)25(20)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h4-7,10,13,15-16,19,26-27H,8-9H2,1-3H3,(H,22,23,28)(H2,29,30,31)/t13-,15-,16-,19?/m1/s1
Standard InChI Key: NHSJZPGNROMXPB-XAUNWSGPSA-N
Associated Targets(non-human)
guaB Inosine-5'-monophosphate dehydrogenase (49 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 526.51 | Molecular Weight (Monoisotopic): 526.1287 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.27 | CX LogP: 2.50 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.13 |
References
| 1. Skibo EB, Meyer RB.. (1981) Inhibition of inosinic acid dehydrogenase by 8-substituted purine nucleotides., 24 (10): [PMID:6120232] [10.1021/jm00142a007] |
Source
Source(1):